Chlorine in PDB 4abe: Fragments Bound to Bovine Trypsin For the Sampl Challenge

All present enzymatic activity of Fragments Bound to Bovine Trypsin For the Sampl Challenge:
3.4.21.4;

The structure of Fragments Bound to Bovine Trypsin For the Sampl Challenge, PDB code: 4abe was solved by J.Newman, T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.97 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.370, 58.648, 66.453, 90.00, 90.00, 90.00
R / Rfree (%)	14.968 / 17.076

The structure of Fragments Bound to Bovine Trypsin For the Sampl Challenge also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Fragments Bound to Bovine Trypsin For the Sampl Challenge (pdb code 4abe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Fragments Bound to Bovine Trypsin For the Sampl Challenge, PDB code: 4abe:

Chlorine binding site 1 out of 1 in the Fragments Bound to Bovine Trypsin For the Sampl Challenge


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragments Bound to Bovine Trypsin For the Sampl Challenge within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1256 b:33.6 occ:1.00 O A:HOH2171 2.1 30.9 1.0 O A:HOH2266 2.6 25.0 1.0 O A:ASN97 3.4 6.5 1.0 OE1 A:GLN175 4.1 12.0 0.5 O A:HOH2268 4.1 21.0 1.0 CG A:LEU99 4.2 6.6 1.0 O A:THR98 4.3 5.4 1.0 CD1 A:LEU99 4.3 8.8 1.0 O A:HOH2269 4.3 19.7 1.0 C A:THR98 4.3 5.0 1.0 O A:HOH2169 4.4 16.6 0.6 C A:ASN97 4.5 4.6 1.0 CA A:THR98 4.5 4.6 1.0 CB A:LEU99 4.9 5.0 1.0 CD2 A:TRP215 4.9 5.1 1.0 N A:LEU99 4.9 4.4 1.0 CE3 A:TRP215 4.9 5.8 1.0 N A:THR98 5.0 4.7 1.0 O A:HOH2301 5.0 21.2 1.0

J.Newman, O.Dolezal, V.Fazio, T.Caradoc-Davies, T.S.Peat. The Dingo Dataset: A Comprehensive Set of Data For the Sampl Challenge. J.Comput.Aided Mol.Des. V. 26 497 2012.
ISSN: ISSN 0920-654X
PubMed: 22187139
DOI: 10.1007/S10822-011-9521-2